CID 3016229

(2-(azidomethyl)phenyl)acetic acid

Structural Information

Molecular Formula
C9H9N3O2
SMILES
C1=CC=C(C(=C1)CC(=O)O)CN=[N+]=[N-]
InChI
InChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
KVHOGDSCPNRSLD-UHFFFAOYSA-N
Compound name
2-[2-(azidomethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

191.06947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 137.8
[M+Na]+ 214.058688 144.2
[M-H]- 190.062194 142.9
[M+NH4]+ 209.103293 156.6
[M+K]+ 230.032628 138.0
[M+H-H2O]+ 174.066730 135.6
[M+HCOO]- 236.067671 167.3
[M+CH3COO]- 250.083321 183.4
[M+Na-2H]- 212.044136 147.1
[M]+ 191.06892142 135.7
[M]- 191.07001858 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe